74 lines
5.1 KiB
Plaintext
74 lines
5.1 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_86.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 86 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 86 8600
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main_MD> Size of nv and nvoiz: 86 8600
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 86
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 2.2395710850648540E-002 -2.5227360517281607E-002 6.9010216625645798E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27609489873554832 0.31796802697289084 0.30884057140724808 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7099219820287007E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.10495 -6.09354 3.69461
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force_rgl> df(natom) -12.71562 -0.86031 6.05787
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preparo> THERMALIZATION PROCESS AT 1187.4312366219006
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -187.97142313851350 12.829955031509243 -200.80137817002276 7.1000543881622380E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.14221 0.27550 0.10538
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force_rgl> df(natom) -0.60857 -0.81023 0.10508
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -187.9785964 -200.7399712 12.7613747 -187.9815375 3.3730 1258.8100
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10.0000 -187.9866762 -203.1744012 15.1877250 -187.9811876 3.3731 1244.2557
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15.0000 -187.9803728 -201.8898517 13.9094789 -187.9819782 3.3730 1268.0396
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20.0000 -187.9873241 -204.8382525 16.8509283 -187.9816573 3.3730 1257.7435
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25.0000 -187.9815108 -203.4101476 15.4286367 -187.9817169 3.3730 1275.5153
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30.0000 -187.9861524 -202.8176121 14.8314597 -187.9822022 3.3730 1275.0097
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35.0000 -187.9840150 -202.5962720 14.6122570 -187.9822423 3.3730 1280.1224
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40.0000 -187.9854563 -203.6800986 15.6946424 -187.9820571 3.3730 1297.5023
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45.0000 -187.9791409 -200.7457096 12.7665687 -187.9814202 3.3730 1228.4531
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50.0000 -187.9795674 -202.4553223 14.4757549 -187.9814631 3.3730 1250.8623
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55.0000 -222.4538828 -222.4569934 0.0031106 -220.4003540 1.7091 25.1469
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60.0000 -222.6777660 -222.6787173 0.0009513 -222.5460500 1.5990 0.3876
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65.0000 -222.7091105 -222.7093056 0.0001951 -222.6983361 1.5912 0.0439
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70.0000 -222.7271560 -222.7281061 0.0009501 -222.7152968 1.5903 0.0275
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75.0000 -223.2632043 -223.2648287 0.0016244 -222.9986240 1.5758 0.9550
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80.0000 -223.2928165 -223.2935647 0.0007482 -223.2839278 1.5611 0.0437
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85.0000 -223.3060661 -223.3060741 0.0000080 -223.3021850 1.5602 0.0217
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90.0000 -223.3061816 -223.3061816 0.0000000 -223.3061649 1.5600 0.0002
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95.0000 -223.3061818 -223.3061818 0.0000000 -223.3061817 1.5600 0.0000
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95.000000000000000 QUENCHING END FOR TPAR<TMIN -223.30618176369407 4.0456435876578474E-009
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